Compound Detail

CHEMBL2205043

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Cl.Clc1ccc(Sc2ccccc2N2CCNCC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2205043
Phase	Preclinical
Structure Type	MOL
InChI Key	XUMDENDMRHWGGR-UHFFFAOYSA-N
Parent Compound	CHEMBL2220185
Active Moiety	CHEMBL2220185

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.9

MW (Da)

3.90

ALogP

HBA

HBD

15.3

PSA (Å²)

0.93

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.89

Ki 2 meas. best 7.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL313	IC50	7.89	7.89	13.0	1
5-hydroxytryptamine receptor 3A CHEMBL1899	Ki	7.44	7.44	36.0	1
Sodium-dependent dopamine transporter CHEMBL338	IC50	7.43	7.39	37.0	2
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.16	7.16	69.0	1
Unchecked CHEMBL612545	IC50	6.8	6.76	160.0	2
Cytochrome P450 2D6 CHEMBL289	IC50	6.4	6.4	400.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.17	5.17	6800.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.51	4.51	31000.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	4.28	4.28	53000.0	1

Parameter	Value	Units	Species
CL	96.67	mL.min-1.kg-1	Rattus norvegicus
F	26.0	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	IC50	=	13.0	nM	7.89	Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation ...	21486038
5-hydroxytryptamine receptor 3A	Ki	=	36.0	nM	7.44	Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 ce...	21486038
Sodium-dependent dopamine transporter	IC50	=	37.0	nM	7.43	Inhibition of DAT-mediated [3H]DA in rat synaptosomes by scintillation counting	21486038
Sodium-dependent dopamine transporter	IC50	=	45.0	nM	7.35	Inhibition of rat DAT	21486038
5-hydroxytryptamine receptor 1A	Ki	=	69.0	nM	7.16	Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 c...	21486038
Unchecked	IC50	=	160.0	nM	6.8	Inhibition of NET-mediated [3H]NE in rat synaptosomes by scintillation counting	21486038
Unchecked	IC50	=	190.0	nM	6.72	Inhibition of rat NET	21486038
Cytochrome P450 2D6	IC50	=	400.0	nM	6.4	Inhibition of human recombinant CYP2D6 using 3-[2-(N,N-diethyl-N-methylamino)eth...	21486038
Cytochrome P450 3A4	IC50	=	6800.0	nM	5.17	Inhibition of human recombinant CYP3A4 using resorufin benzyl ether after 30 min...	21486038
Cytochrome P450 2C9	IC50	=	31000.0	nM	4.51	Inhibition of human recombinant CYP2C9 using dibenzylfluorescein after 45 mins b...	21486038
Cytochrome P450 1A2	IC50	=	53000.0	nM	4.28	Inhibition of human recombinant CYP1A2 using 7-ethoxy-3-cyanocoumarin after 28 m...	21486038

PubMed	DOI	Target Context	# Activities
21486038	10.1021/jm101459g	Unchecked	6
21486038	10.1021/jm101459g	Liver microsomes	2
21486038	10.1021/jm101459g	Sodium-dependent dopamine transporter	2
21486038	10.1021/jm101459g	Rattus norvegicus	2
21486038	10.1021/jm101459g	Cytochrome P450 3A4	1
21486038	10.1021/jm101459g	Cytochrome P450 2D6	1
21486038	10.1021/jm101459g	Cytochrome P450 2C9	1
21486038	10.1021/jm101459g	Cytochrome P450 1A2	1
21486038	10.1021/jm101459g	Sodium-dependent serotonin transporter	1
21486038	10.1021/jm101459g	5-hydroxytryptamine receptor 1A	1
21486038	10.1021/jm101459g	5-hydroxytryptamine receptor 3A	1

Data from ChEMBL 36 via Core Engine